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PUBCHEM-ZINC05578472

 MMsINC code: MMs03312824
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C20H30N2O2/c1-24-19-9-7-16(8-10-19)15-21-20(23)17-11-13-22(14-12-17)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-15H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -3.25928  SlogP: 3.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532305  Sterimol/B1: 2.10503  Sterimol/B2: 3.77922  Sterimol/B3: 3.90946
  Sterimol/B4: 7.66308  Sterimol/L: 18.7264 
 
 Surface and Volume Properties
  Accessible surface: 631.652  Positive charged surface: 490.015  Negative charged surface: 141.636  Volume: 344.75
  Hydrophobic surface: 576.489  Hydrophilic surface: 55.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03312825
PUBCHEM-ZINC05578472